USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 275 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 32 GLN :FLIP amide:sc= -5.57! C(o=-8.2!,f=-5.6!) USER MOD Single : A 34 GLN : amide:sc= -0.0769 K(o=-0.077,f=-0.85) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.4 K(o=-0.4,f=-3.9!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 169:sc= 0 (180deg=-0.0307) USER MOD ----------------------------------------------------------------- ATOM 377 N GLU A 30 11.356 -1.357 8.424 1.00 0.00 N ATOM 378 CA GLU A 30 10.986 0.035 8.615 1.00 0.00 C ATOM 379 C GLU A 30 10.797 0.725 7.263 1.00 0.00 C ATOM 380 O GLU A 30 9.813 1.434 7.056 1.00 0.00 O ATOM 381 CB GLU A 30 12.028 0.767 9.463 1.00 0.00 C ATOM 382 CG GLU A 30 11.495 1.040 10.871 1.00 0.00 C ATOM 383 CD GLU A 30 11.787 -0.135 11.806 1.00 0.00 C ATOM 384 OE1 GLU A 30 11.481 -1.276 11.396 1.00 0.00 O ATOM 385 OE2 GLU A 30 12.310 0.133 12.909 1.00 0.00 O ATOM 0 HA GLU A 30 10.039 0.068 9.153 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.937 0.169 9.524 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.297 1.708 8.983 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.952 1.947 11.267 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.420 1.217 10.829 1.00 0.00 H new ATOM 392 N GLU A 31 11.755 0.493 6.377 1.00 0.00 N ATOM 393 CA GLU A 31 11.706 1.084 5.051 1.00 0.00 C ATOM 394 C GLU A 31 10.325 0.873 4.426 1.00 0.00 C ATOM 395 O GLU A 31 9.924 1.617 3.533 1.00 0.00 O ATOM 396 CB GLU A 31 12.806 0.510 4.155 1.00 0.00 C ATOM 397 CG GLU A 31 13.990 1.474 4.055 1.00 0.00 C ATOM 398 CD GLU A 31 14.587 1.465 2.646 1.00 0.00 C ATOM 399 OE1 GLU A 31 15.213 0.438 2.302 1.00 0.00 O ATOM 400 OE2 GLU A 31 14.406 2.484 1.946 1.00 0.00 O ATOM 0 H GLU A 31 12.569 -0.096 6.552 1.00 0.00 H new ATOM 0 HA GLU A 31 11.881 2.156 5.145 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.144 -0.446 4.555 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.405 0.316 3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.665 2.483 4.310 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.754 1.193 4.780 1.00 0.00 H new ATOM 407 N GLN A 32 9.635 -0.144 4.922 1.00 0.00 N ATOM 408 CA GLN A 32 8.308 -0.461 4.424 1.00 0.00 C ATOM 409 C GLN A 32 7.242 0.224 5.282 1.00 0.00 C ATOM 410 O GLN A 32 6.297 0.809 4.754 1.00 0.00 O ATOM 411 CB GLN A 32 8.087 -1.974 4.379 1.00 0.00 C ATOM 412 CG GLN A 32 9.345 -2.698 3.898 1.00 0.00 C ATOM 413 CD GLN A 32 9.511 -2.562 2.383 1.00 0.00 C ATOM 414 OE1 GLN A 32 9.857 -1.341 1.985 1.00 0.00 O flip ATOM 415 NE2 GLN A 32 9.337 -3.502 1.626 1.00 0.00 N flip ATOM 0 H GLN A 32 9.970 -0.759 5.664 1.00 0.00 H new ATOM 0 HA GLN A 32 8.223 -0.084 3.405 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.812 -2.335 5.370 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.254 -2.204 3.714 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.220 -2.287 4.402 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.288 -3.753 4.168 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.072 -4.414 1.998 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.456 -3.376 0.621 1.00 0.00 H new ATOM 424 N ILE A 33 7.428 0.127 6.590 1.00 0.00 N ATOM 425 CA ILE A 33 6.494 0.729 7.526 1.00 0.00 C ATOM 426 C ILE A 33 6.350 2.219 7.208 1.00 0.00 C ATOM 427 O ILE A 33 5.240 2.749 7.192 1.00 0.00 O ATOM 428 CB ILE A 33 6.922 0.447 8.967 1.00 0.00 C ATOM 429 CG1 ILE A 33 6.660 -1.013 9.342 1.00 0.00 C ATOM 430 CG2 ILE A 33 6.249 1.418 9.939 1.00 0.00 C ATOM 431 CD1 ILE A 33 6.845 -1.931 8.132 1.00 0.00 C ATOM 0 H ILE A 33 8.212 -0.360 7.024 1.00 0.00 H new ATOM 0 HA ILE A 33 5.506 0.282 7.418 1.00 0.00 H new ATOM 0 HB ILE A 33 7.997 0.610 9.041 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.339 -1.315 10.139 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.647 -1.116 9.730 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.570 1.196 10.956 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.530 2.440 9.685 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.167 1.311 9.869 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.653 -2.963 8.426 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.148 -1.642 7.346 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.866 -1.843 7.762 1.00 0.00 H new ATOM 443 N GLN A 34 7.487 2.852 6.962 1.00 0.00 N ATOM 444 CA GLN A 34 7.501 4.270 6.645 1.00 0.00 C ATOM 445 C GLN A 34 6.899 4.510 5.259 1.00 0.00 C ATOM 446 O GLN A 34 5.973 5.306 5.110 1.00 0.00 O ATOM 447 CB GLN A 34 8.920 4.837 6.732 1.00 0.00 C ATOM 448 CG GLN A 34 9.462 4.740 8.159 1.00 0.00 C ATOM 449 CD GLN A 34 8.786 5.764 9.074 1.00 0.00 C ATOM 450 OE1 GLN A 34 8.454 6.868 8.674 1.00 0.00 O ATOM 451 NE2 GLN A 34 8.602 5.338 10.320 1.00 0.00 N ATOM 0 H GLN A 34 8.406 2.409 6.976 1.00 0.00 H new ATOM 0 HA GLN A 34 6.890 4.793 7.381 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.575 4.292 6.052 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.920 5.878 6.409 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.296 3.735 8.547 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.539 4.906 8.155 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.904 4.401 10.589 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.159 5.948 11.007 1.00 0.00 H new ATOM 460 N LYS A 35 7.450 3.808 4.280 1.00 0.00 N ATOM 461 CA LYS A 35 6.978 3.935 2.911 1.00 0.00 C ATOM 462 C LYS A 35 5.452 3.835 2.891 1.00 0.00 C ATOM 463 O LYS A 35 4.804 4.360 1.986 1.00 0.00 O ATOM 464 CB LYS A 35 7.673 2.913 2.009 1.00 0.00 C ATOM 465 CG LYS A 35 8.873 3.539 1.295 1.00 0.00 C ATOM 466 CD LYS A 35 9.842 2.461 0.805 1.00 0.00 C ATOM 467 CE LYS A 35 9.676 2.215 -0.696 1.00 0.00 C ATOM 468 NZ LYS A 35 10.697 2.965 -1.460 1.00 0.00 N ATOM 0 H LYS A 35 8.219 3.150 4.407 1.00 0.00 H new ATOM 0 HA LYS A 35 7.239 4.913 2.507 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.003 2.062 2.605 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.965 2.532 1.273 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.528 4.134 0.450 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.391 4.218 1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.867 2.766 1.016 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.666 1.534 1.351 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.765 1.149 -0.908 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.679 2.521 -1.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.570 2.787 -2.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.594 3.983 -1.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.646 2.654 -1.170 1.00 0.00 H new ATOM 482 N LEU A 36 4.921 3.160 3.900 1.00 0.00 N ATOM 483 CA LEU A 36 3.483 2.985 4.009 1.00 0.00 C ATOM 484 C LEU A 36 2.916 4.039 4.962 1.00 0.00 C ATOM 485 O LEU A 36 1.979 4.756 4.614 1.00 0.00 O ATOM 486 CB LEU A 36 3.146 1.548 4.412 1.00 0.00 C ATOM 487 CG LEU A 36 3.597 0.456 3.440 1.00 0.00 C ATOM 488 CD1 LEU A 36 3.329 -0.936 4.016 1.00 0.00 C ATOM 489 CD2 LEU A 36 2.948 0.642 2.067 1.00 0.00 C ATOM 0 H LEU A 36 5.461 2.728 4.649 1.00 0.00 H new ATOM 0 HA LEU A 36 3.007 3.140 3.041 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.596 1.349 5.385 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.066 1.471 4.539 1.00 0.00 H new ATOM 0 HG LEU A 36 4.675 0.546 3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.659 -1.694 3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.875 -1.054 4.952 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.261 -1.053 4.202 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.285 -0.147 1.395 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.864 0.594 2.168 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.232 1.612 1.659 1.00 0.00 H new ATOM 501 N VAL A 37 3.509 4.101 6.145 1.00 0.00 N ATOM 502 CA VAL A 37 3.075 5.056 7.151 1.00 0.00 C ATOM 503 C VAL A 37 3.045 6.457 6.538 1.00 0.00 C ATOM 504 O VAL A 37 2.194 7.274 6.888 1.00 0.00 O ATOM 505 CB VAL A 37 3.976 4.962 8.384 1.00 0.00 C ATOM 506 CG1 VAL A 37 3.770 6.166 9.306 1.00 0.00 C ATOM 507 CG2 VAL A 37 3.741 3.650 9.135 1.00 0.00 C ATOM 0 H VAL A 37 4.287 3.505 6.430 1.00 0.00 H new ATOM 0 HA VAL A 37 2.063 4.826 7.486 1.00 0.00 H new ATOM 0 HB VAL A 37 5.012 4.973 8.045 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.422 6.075 10.175 1.00 0.00 H new ATOM 0 HG12 VAL A 37 4.010 7.082 8.767 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.731 6.199 9.634 1.00 0.00 H new ATOM 0 HG21 VAL A 37 4.394 3.608 10.007 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.701 3.596 9.457 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.961 2.810 8.477 1.00 0.00 H new ATOM 517 N ALA A 38 3.985 6.693 5.634 1.00 0.00 N ATOM 518 CA ALA A 38 4.077 7.982 4.969 1.00 0.00 C ATOM 519 C ALA A 38 2.872 8.160 4.042 1.00 0.00 C ATOM 520 O ALA A 38 2.350 9.265 3.902 1.00 0.00 O ATOM 521 CB ALA A 38 5.407 8.076 4.220 1.00 0.00 C ATOM 0 H ALA A 38 4.689 6.014 5.347 1.00 0.00 H new ATOM 0 HA ALA A 38 4.055 8.792 5.698 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.476 9.043 3.721 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.231 7.973 4.927 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.464 7.280 3.478 1.00 0.00 H new ATOM 527 N MET A 39 2.467 7.055 3.432 1.00 0.00 N ATOM 528 CA MET A 39 1.334 7.076 2.523 1.00 0.00 C ATOM 529 C MET A 39 0.041 7.419 3.266 1.00 0.00 C ATOM 530 O MET A 39 -0.993 7.657 2.643 1.00 0.00 O ATOM 531 CB MET A 39 1.191 5.707 1.854 1.00 0.00 C ATOM 532 CG MET A 39 2.408 5.394 0.981 1.00 0.00 C ATOM 533 SD MET A 39 1.986 5.582 -0.743 1.00 0.00 S ATOM 534 CE MET A 39 2.385 3.947 -1.340 1.00 0.00 C ATOM 0 H MET A 39 2.903 6.140 3.550 1.00 0.00 H new ATOM 0 HA MET A 39 1.511 7.842 1.769 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.078 4.936 2.616 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.287 5.689 1.245 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.231 6.061 1.237 1.00 0.00 H new ATOM 0 HG3 MET A 39 2.751 4.377 1.171 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.179 3.890 -2.409 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.441 3.742 -1.162 1.00 0.00 H new ATOM 0 HE3 MET A 39 1.779 3.210 -0.814 1.00 0.00 H new ATOM 544 N GLY A 40 0.140 7.432 4.587 1.00 0.00 N ATOM 545 CA GLY A 40 -1.008 7.741 5.421 1.00 0.00 C ATOM 546 C GLY A 40 -1.668 6.463 5.942 1.00 0.00 C ATOM 547 O GLY A 40 -2.893 6.382 6.026 1.00 0.00 O ATOM 0 H GLY A 40 0.999 7.233 5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.695 8.361 6.261 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.732 8.321 4.849 1.00 0.00 H new ATOM 551 N PHE A 41 -0.827 5.496 6.280 1.00 0.00 N ATOM 552 CA PHE A 41 -1.313 4.226 6.791 1.00 0.00 C ATOM 553 C PHE A 41 -0.975 4.066 8.274 1.00 0.00 C ATOM 554 O PHE A 41 -0.152 4.807 8.810 1.00 0.00 O ATOM 555 CB PHE A 41 -0.606 3.125 5.997 1.00 0.00 C ATOM 556 CG PHE A 41 -1.287 2.779 4.671 1.00 0.00 C ATOM 557 CD1 PHE A 41 -2.641 2.670 4.610 1.00 0.00 C ATOM 558 CD2 PHE A 41 -0.538 2.580 3.554 1.00 0.00 C ATOM 559 CE1 PHE A 41 -3.273 2.348 3.380 1.00 0.00 C ATOM 560 CE2 PHE A 41 -1.169 2.259 2.323 1.00 0.00 C ATOM 561 CZ PHE A 41 -2.524 2.150 2.262 1.00 0.00 C ATOM 0 H PHE A 41 0.188 5.567 6.210 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.397 4.172 6.685 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.419 3.437 5.797 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.552 2.226 6.611 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.236 2.828 5.497 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.537 2.666 3.603 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.348 2.260 3.332 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.574 2.101 1.436 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.005 1.906 1.326 1.00 0.00 H new ATOM 571 N ASP A 42 -1.628 3.095 8.896 1.00 0.00 N ATOM 572 CA ASP A 42 -1.407 2.829 10.307 1.00 0.00 C ATOM 573 C ASP A 42 -0.291 1.793 10.457 1.00 0.00 C ATOM 574 O ASP A 42 -0.342 0.727 9.845 1.00 0.00 O ATOM 575 CB ASP A 42 -2.667 2.265 10.965 1.00 0.00 C ATOM 576 CG ASP A 42 -2.890 2.699 12.415 1.00 0.00 C ATOM 577 OD1 ASP A 42 -2.145 3.601 12.857 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.799 2.120 13.048 1.00 0.00 O ATOM 0 H ASP A 42 -2.310 2.483 8.448 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.138 3.769 10.789 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.532 2.566 10.375 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.620 1.177 10.931 1.00 0.00 H new ATOM 583 N ARG A 43 0.691 2.142 11.275 1.00 0.00 N ATOM 584 CA ARG A 43 1.817 1.255 11.514 1.00 0.00 C ATOM 585 C ARG A 43 1.331 -0.184 11.697 1.00 0.00 C ATOM 586 O ARG A 43 1.863 -1.106 11.081 1.00 0.00 O ATOM 587 CB ARG A 43 2.602 1.683 12.756 1.00 0.00 C ATOM 588 CG ARG A 43 3.872 0.846 12.917 1.00 0.00 C ATOM 589 CD ARG A 43 4.948 1.624 13.677 1.00 0.00 C ATOM 590 NE ARG A 43 6.267 0.978 13.491 1.00 0.00 N ATOM 591 CZ ARG A 43 7.392 1.379 14.098 1.00 0.00 C ATOM 592 NH1 ARG A 43 7.366 2.427 14.933 1.00 0.00 N ATOM 593 NH2 ARG A 43 8.544 0.733 13.869 1.00 0.00 N ATOM 0 H ARG A 43 0.730 3.027 11.781 1.00 0.00 H new ATOM 0 HA ARG A 43 2.473 1.312 10.646 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.865 2.738 12.679 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.976 1.574 13.642 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.639 -0.076 13.450 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.250 0.560 11.936 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.984 2.653 13.320 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.699 1.663 14.738 1.00 0.00 H new ATOM 0 HE ARG A 43 6.323 0.178 12.861 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.490 2.919 15.106 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.223 2.732 15.395 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.564 -0.064 13.233 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.401 1.038 14.331 1.00 0.00 H new ATOM 607 N THR A 44 0.325 -0.331 12.546 1.00 0.00 N ATOM 608 CA THR A 44 -0.239 -1.642 12.818 1.00 0.00 C ATOM 609 C THR A 44 -0.604 -2.347 11.510 1.00 0.00 C ATOM 610 O THR A 44 -0.057 -3.404 11.197 1.00 0.00 O ATOM 611 CB THR A 44 -1.430 -1.458 13.761 1.00 0.00 C ATOM 612 OG1 THR A 44 -0.866 -0.842 14.916 1.00 0.00 O ATOM 613 CG2 THR A 44 -1.977 -2.790 14.279 1.00 0.00 C ATOM 0 H THR A 44 -0.114 0.436 13.055 1.00 0.00 H new ATOM 0 HA THR A 44 0.486 -2.290 13.309 1.00 0.00 H new ATOM 0 HB THR A 44 -2.222 -0.916 13.244 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.570 -0.685 15.579 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.821 -2.603 14.944 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.306 -3.400 13.438 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.195 -3.317 14.825 1.00 0.00 H new ATOM 621 N GLN A 45 -1.526 -1.734 10.781 1.00 0.00 N ATOM 622 CA GLN A 45 -1.970 -2.290 9.514 1.00 0.00 C ATOM 623 C GLN A 45 -0.769 -2.764 8.692 1.00 0.00 C ATOM 624 O GLN A 45 -0.734 -3.906 8.239 1.00 0.00 O ATOM 625 CB GLN A 45 -2.803 -1.274 8.732 1.00 0.00 C ATOM 626 CG GLN A 45 -4.067 -0.889 9.505 1.00 0.00 C ATOM 627 CD GLN A 45 -5.167 -1.935 9.312 1.00 0.00 C ATOM 628 OE1 GLN A 45 -4.937 -3.132 9.366 1.00 0.00 O ATOM 629 NE2 GLN A 45 -6.371 -1.418 9.086 1.00 0.00 N ATOM 0 H GLN A 45 -1.977 -0.858 11.044 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.606 -3.151 9.720 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.206 -0.383 8.537 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.078 -1.692 7.764 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.834 -0.792 10.565 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.422 0.084 9.167 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.494 -0.406 9.054 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.172 -2.033 8.945 1.00 0.00 H new ATOM 638 N VAL A 46 0.186 -1.861 8.525 1.00 0.00 N ATOM 639 CA VAL A 46 1.385 -2.171 7.766 1.00 0.00 C ATOM 640 C VAL A 46 2.028 -3.440 8.332 1.00 0.00 C ATOM 641 O VAL A 46 2.132 -4.450 7.638 1.00 0.00 O ATOM 642 CB VAL A 46 2.332 -0.970 7.768 1.00 0.00 C ATOM 643 CG1 VAL A 46 3.570 -1.245 6.912 1.00 0.00 C ATOM 644 CG2 VAL A 46 1.612 0.297 7.301 1.00 0.00 C ATOM 0 H VAL A 46 0.153 -0.914 8.903 1.00 0.00 H new ATOM 0 HA VAL A 46 1.136 -2.369 6.724 1.00 0.00 H new ATOM 0 HB VAL A 46 2.664 -0.808 8.793 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.226 -0.375 6.931 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.102 -2.109 7.309 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.265 -1.447 5.885 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.308 1.136 7.312 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.237 0.150 6.288 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.778 0.509 7.970 1.00 0.00 H new ATOM 654 N GLU A 47 2.442 -3.346 9.587 1.00 0.00 N ATOM 655 CA GLU A 47 3.071 -4.473 10.254 1.00 0.00 C ATOM 656 C GLU A 47 2.289 -5.758 9.976 1.00 0.00 C ATOM 657 O GLU A 47 2.853 -6.742 9.498 1.00 0.00 O ATOM 658 CB GLU A 47 3.195 -4.221 11.758 1.00 0.00 C ATOM 659 CG GLU A 47 4.147 -3.058 12.042 1.00 0.00 C ATOM 660 CD GLU A 47 4.418 -2.925 13.542 1.00 0.00 C ATOM 661 OE1 GLU A 47 3.485 -3.231 14.317 1.00 0.00 O ATOM 662 OE2 GLU A 47 5.551 -2.521 13.880 1.00 0.00 O ATOM 0 H GLU A 47 2.354 -2.506 10.160 1.00 0.00 H new ATOM 0 HA GLU A 47 4.078 -4.590 9.855 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.212 -4.002 12.176 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.558 -5.122 12.253 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.086 -3.214 11.512 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.717 -2.131 11.663 1.00 0.00 H new ATOM 669 N VAL A 48 1.001 -5.709 10.286 1.00 0.00 N ATOM 670 CA VAL A 48 0.136 -6.857 10.076 1.00 0.00 C ATOM 671 C VAL A 48 0.199 -7.275 8.606 1.00 0.00 C ATOM 672 O VAL A 48 0.206 -8.465 8.295 1.00 0.00 O ATOM 673 CB VAL A 48 -1.284 -6.535 10.545 1.00 0.00 C ATOM 674 CG1 VAL A 48 -2.233 -7.701 10.262 1.00 0.00 C ATOM 675 CG2 VAL A 48 -1.300 -6.162 12.029 1.00 0.00 C ATOM 0 H VAL A 48 0.536 -4.892 10.681 1.00 0.00 H new ATOM 0 HA VAL A 48 0.476 -7.705 10.670 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.636 -5.672 9.979 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.236 -7.446 10.605 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.256 -7.900 9.191 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.885 -8.590 10.788 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.321 -5.938 12.337 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.918 -6.996 12.618 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.672 -5.286 12.191 1.00 0.00 H new ATOM 685 N ALA A 49 0.245 -6.273 7.740 1.00 0.00 N ATOM 686 CA ALA A 49 0.308 -6.522 6.310 1.00 0.00 C ATOM 687 C ALA A 49 1.642 -7.190 5.971 1.00 0.00 C ATOM 688 O ALA A 49 1.669 -8.328 5.505 1.00 0.00 O ATOM 689 CB ALA A 49 0.105 -5.208 5.553 1.00 0.00 C ATOM 0 H ALA A 49 0.240 -5.287 8.001 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.488 -7.201 6.004 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.152 -5.395 4.480 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -0.869 -4.789 5.806 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.887 -4.502 5.833 1.00 0.00 H new ATOM 695 N LEU A 50 2.715 -6.454 6.217 1.00 0.00 N ATOM 696 CA LEU A 50 4.049 -6.961 5.944 1.00 0.00 C ATOM 697 C LEU A 50 4.111 -8.445 6.309 1.00 0.00 C ATOM 698 O LEU A 50 4.726 -9.238 5.598 1.00 0.00 O ATOM 699 CB LEU A 50 5.102 -6.109 6.655 1.00 0.00 C ATOM 700 CG LEU A 50 5.498 -4.808 5.953 1.00 0.00 C ATOM 701 CD1 LEU A 50 6.620 -5.051 4.941 1.00 0.00 C ATOM 702 CD2 LEU A 50 4.281 -4.140 5.310 1.00 0.00 C ATOM 0 H LEU A 50 2.688 -5.510 6.603 1.00 0.00 H new ATOM 0 HA LEU A 50 4.275 -6.884 4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.731 -5.863 7.650 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.999 -6.713 6.790 1.00 0.00 H new ATOM 0 HG LEU A 50 5.885 -4.119 6.703 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.883 -4.111 4.456 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.494 -5.450 5.456 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.284 -5.765 4.189 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.590 -3.218 4.818 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.842 -4.814 4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.543 -3.911 6.079 1.00 0.00 H new ATOM 714 N ALA A 51 3.465 -8.777 7.418 1.00 0.00 N ATOM 715 CA ALA A 51 3.439 -10.152 7.886 1.00 0.00 C ATOM 716 C ALA A 51 2.858 -11.048 6.790 1.00 0.00 C ATOM 717 O ALA A 51 3.484 -12.027 6.388 1.00 0.00 O ATOM 718 CB ALA A 51 2.641 -10.232 9.189 1.00 0.00 C ATOM 0 H ALA A 51 2.956 -8.117 8.006 1.00 0.00 H new ATOM 0 HA ALA A 51 4.448 -10.505 8.099 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.621 -11.264 9.541 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.111 -9.601 9.943 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.621 -9.889 9.013 1.00 0.00 H new ATOM 724 N ALA A 52 1.668 -10.681 6.339 1.00 0.00 N ATOM 725 CA ALA A 52 0.996 -11.439 5.298 1.00 0.00 C ATOM 726 C ALA A 52 1.636 -11.120 3.945 1.00 0.00 C ATOM 727 O ALA A 52 1.370 -11.795 2.953 1.00 0.00 O ATOM 728 CB ALA A 52 -0.502 -11.125 5.322 1.00 0.00 C ATOM 0 H ALA A 52 1.152 -9.868 6.676 1.00 0.00 H new ATOM 0 HA ALA A 52 1.108 -12.509 5.472 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.006 -11.694 4.541 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.915 -11.398 6.293 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.653 -10.059 5.149 1.00 0.00 H new ATOM 734 N ALA A 53 2.469 -10.089 3.950 1.00 0.00 N ATOM 735 CA ALA A 53 3.150 -9.672 2.736 1.00 0.00 C ATOM 736 C ALA A 53 4.432 -10.489 2.569 1.00 0.00 C ATOM 737 O ALA A 53 4.846 -10.779 1.447 1.00 0.00 O ATOM 738 CB ALA A 53 3.421 -8.167 2.794 1.00 0.00 C ATOM 0 H ALA A 53 2.687 -9.531 4.775 1.00 0.00 H new ATOM 0 HA ALA A 53 2.525 -9.858 1.862 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.932 -7.854 1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.476 -7.630 2.883 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.048 -7.943 3.657 1.00 0.00 H new ATOM 744 N ASP A 54 5.025 -10.838 3.701 1.00 0.00 N ATOM 745 CA ASP A 54 6.252 -11.617 3.694 1.00 0.00 C ATOM 746 C ASP A 54 7.443 -10.682 3.474 1.00 0.00 C ATOM 747 O ASP A 54 8.450 -11.080 2.891 1.00 0.00 O ATOM 748 CB ASP A 54 6.244 -12.647 2.563 1.00 0.00 C ATOM 749 CG ASP A 54 7.041 -13.922 2.844 1.00 0.00 C ATOM 750 OD1 ASP A 54 7.203 -14.238 4.043 1.00 0.00 O ATOM 751 OD2 ASP A 54 7.471 -14.553 1.854 1.00 0.00 O ATOM 0 H ASP A 54 4.679 -10.596 4.629 1.00 0.00 H new ATOM 0 HA ASP A 54 6.329 -12.133 4.651 1.00 0.00 H new ATOM 0 HB2 ASP A 54 5.211 -12.922 2.350 1.00 0.00 H new ATOM 0 HB3 ASP A 54 6.642 -12.179 1.663 1.00 0.00 H new ATOM 756 N ASP A 55 7.288 -9.456 3.952 1.00 0.00 N ATOM 757 CA ASP A 55 8.338 -8.461 3.814 1.00 0.00 C ATOM 758 C ASP A 55 8.273 -7.847 2.414 1.00 0.00 C ATOM 759 O ASP A 55 9.269 -7.326 1.914 1.00 0.00 O ATOM 760 CB ASP A 55 9.721 -9.092 3.990 1.00 0.00 C ATOM 761 CG ASP A 55 10.806 -8.141 4.499 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.467 -7.307 5.366 1.00 0.00 O ATOM 763 OD2 ASP A 55 11.949 -8.270 4.010 1.00 0.00 O ATOM 0 H ASP A 55 6.451 -9.129 4.435 1.00 0.00 H new ATOM 0 HA ASP A 55 8.187 -7.703 4.582 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.637 -9.928 4.685 1.00 0.00 H new ATOM 0 HB3 ASP A 55 10.040 -9.504 3.033 1.00 0.00 H new ATOM 768 N ASP A 56 7.091 -7.928 1.822 1.00 0.00 N ATOM 769 CA ASP A 56 6.883 -7.387 0.489 1.00 0.00 C ATOM 770 C ASP A 56 6.058 -6.102 0.589 1.00 0.00 C ATOM 771 O ASP A 56 5.026 -6.072 1.258 1.00 0.00 O ATOM 772 CB ASP A 56 6.116 -8.374 -0.392 1.00 0.00 C ATOM 773 CG ASP A 56 6.915 -8.953 -1.561 1.00 0.00 C ATOM 774 OD1 ASP A 56 6.911 -8.303 -2.629 1.00 0.00 O ATOM 775 OD2 ASP A 56 7.512 -10.033 -1.361 1.00 0.00 O ATOM 0 H ASP A 56 6.267 -8.360 2.240 1.00 0.00 H new ATOM 0 HA ASP A 56 7.860 -7.193 0.047 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.764 -9.196 0.231 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.232 -7.874 -0.788 1.00 0.00 H new ATOM 780 N LEU A 57 6.544 -5.071 -0.087 1.00 0.00 N ATOM 781 CA LEU A 57 5.865 -3.786 -0.083 1.00 0.00 C ATOM 782 C LEU A 57 4.719 -3.817 -1.096 1.00 0.00 C ATOM 783 O LEU A 57 3.553 -3.700 -0.723 1.00 0.00 O ATOM 784 CB LEU A 57 6.864 -2.652 -0.318 1.00 0.00 C ATOM 785 CG LEU A 57 6.383 -1.247 0.052 1.00 0.00 C ATOM 786 CD1 LEU A 57 5.277 -1.307 1.107 1.00 0.00 C ATOM 787 CD2 LEU A 57 7.552 -0.366 0.497 1.00 0.00 C ATOM 0 H LEU A 57 7.400 -5.099 -0.641 1.00 0.00 H new ATOM 0 HA LEU A 57 5.422 -3.592 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.768 -2.867 0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.144 -2.653 -1.372 1.00 0.00 H new ATOM 0 HG LEU A 57 5.955 -0.787 -0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 57 4.953 -0.296 1.352 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.432 -1.874 0.716 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.657 -1.794 2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.182 0.627 0.754 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.032 -0.811 1.368 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.276 -0.285 -0.314 1.00 0.00 H new ATOM 799 N THR A 58 5.092 -3.976 -2.358 1.00 0.00 N ATOM 800 CA THR A 58 4.110 -4.024 -3.427 1.00 0.00 C ATOM 801 C THR A 58 2.900 -4.860 -3.004 1.00 0.00 C ATOM 802 O THR A 58 1.777 -4.594 -3.430 1.00 0.00 O ATOM 803 CB THR A 58 4.804 -4.552 -4.684 1.00 0.00 C ATOM 804 OG1 THR A 58 5.560 -3.440 -5.157 1.00 0.00 O ATOM 805 CG2 THR A 58 3.820 -4.844 -5.818 1.00 0.00 C ATOM 0 H THR A 58 6.060 -4.073 -2.663 1.00 0.00 H new ATOM 0 HA THR A 58 3.718 -3.031 -3.648 1.00 0.00 H new ATOM 0 HB THR A 58 5.355 -5.460 -4.439 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.044 -3.695 -5.970 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.365 -5.216 -6.686 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.101 -5.595 -5.491 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.292 -3.929 -6.086 1.00 0.00 H new ATOM 813 N VAL A 59 3.171 -5.854 -2.171 1.00 0.00 N ATOM 814 CA VAL A 59 2.119 -6.731 -1.685 1.00 0.00 C ATOM 815 C VAL A 59 1.414 -6.067 -0.501 1.00 0.00 C ATOM 816 O VAL A 59 0.190 -5.942 -0.493 1.00 0.00 O ATOM 817 CB VAL A 59 2.700 -8.104 -1.342 1.00 0.00 C ATOM 818 CG1 VAL A 59 1.586 -9.122 -1.090 1.00 0.00 C ATOM 819 CG2 VAL A 59 3.647 -8.589 -2.441 1.00 0.00 C ATOM 0 H VAL A 59 4.104 -6.072 -1.820 1.00 0.00 H new ATOM 0 HA VAL A 59 1.369 -6.894 -2.459 1.00 0.00 H new ATOM 0 HB VAL A 59 3.277 -8.004 -0.423 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.025 -10.090 -0.848 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.968 -8.786 -0.258 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.970 -9.216 -1.984 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.046 -9.567 -2.172 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.103 -8.665 -3.382 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.468 -7.881 -2.553 1.00 0.00 H new ATOM 829 N ALA A 60 2.216 -5.658 0.471 1.00 0.00 N ATOM 830 CA ALA A 60 1.684 -5.010 1.658 1.00 0.00 C ATOM 831 C ALA A 60 0.628 -3.984 1.243 1.00 0.00 C ATOM 832 O ALA A 60 -0.527 -4.074 1.659 1.00 0.00 O ATOM 833 CB ALA A 60 2.830 -4.379 2.452 1.00 0.00 C ATOM 0 H ALA A 60 3.231 -5.763 0.461 1.00 0.00 H new ATOM 0 HA ALA A 60 1.199 -5.738 2.308 1.00 0.00 H new ATOM 0 HB1 ALA A 60 2.431 -3.893 3.342 1.00 0.00 H new ATOM 0 HB2 ALA A 60 3.538 -5.154 2.748 1.00 0.00 H new ATOM 0 HB3 ALA A 60 3.339 -3.640 1.832 1.00 0.00 H new ATOM 839 N VAL A 61 1.060 -3.033 0.429 1.00 0.00 N ATOM 840 CA VAL A 61 0.166 -1.991 -0.047 1.00 0.00 C ATOM 841 C VAL A 61 -1.199 -2.604 -0.366 1.00 0.00 C ATOM 842 O VAL A 61 -2.213 -2.199 0.201 1.00 0.00 O ATOM 843 CB VAL A 61 0.792 -1.269 -1.242 1.00 0.00 C ATOM 844 CG1 VAL A 61 -0.204 -0.297 -1.878 1.00 0.00 C ATOM 845 CG2 VAL A 61 2.078 -0.548 -0.834 1.00 0.00 C ATOM 0 H VAL A 61 2.018 -2.962 0.086 1.00 0.00 H new ATOM 0 HA VAL A 61 0.012 -1.237 0.725 1.00 0.00 H new ATOM 0 HB VAL A 61 1.051 -2.019 -1.989 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.266 0.203 -2.725 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.080 -0.847 -2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.508 0.446 -1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 61 2.503 -0.043 -1.701 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.854 0.186 -0.060 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.795 -1.273 -0.449 1.00 0.00 H new ATOM 855 N GLU A 62 -1.181 -3.569 -1.274 1.00 0.00 N ATOM 856 CA GLU A 62 -2.405 -4.241 -1.676 1.00 0.00 C ATOM 857 C GLU A 62 -3.263 -4.559 -0.450 1.00 0.00 C ATOM 858 O GLU A 62 -4.487 -4.442 -0.496 1.00 0.00 O ATOM 859 CB GLU A 62 -2.097 -5.510 -2.474 1.00 0.00 C ATOM 860 CG GLU A 62 -1.372 -5.174 -3.778 1.00 0.00 C ATOM 861 CD GLU A 62 -2.362 -4.731 -4.858 1.00 0.00 C ATOM 862 OE1 GLU A 62 -3.170 -3.828 -4.550 1.00 0.00 O ATOM 863 OE2 GLU A 62 -2.289 -5.306 -5.965 1.00 0.00 O ATOM 0 H GLU A 62 -0.338 -3.901 -1.743 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.968 -3.571 -2.325 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.482 -6.181 -1.874 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.024 -6.039 -2.695 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.644 -4.382 -3.600 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.817 -6.046 -4.124 1.00 0.00 H new ATOM 870 N ILE A 63 -2.588 -4.956 0.619 1.00 0.00 N ATOM 871 CA ILE A 63 -3.273 -5.292 1.855 1.00 0.00 C ATOM 872 C ILE A 63 -3.804 -4.012 2.503 1.00 0.00 C ATOM 873 O ILE A 63 -4.990 -3.917 2.818 1.00 0.00 O ATOM 874 CB ILE A 63 -2.359 -6.110 2.770 1.00 0.00 C ATOM 875 CG1 ILE A 63 -1.903 -7.397 2.079 1.00 0.00 C ATOM 876 CG2 ILE A 63 -3.035 -6.389 4.114 1.00 0.00 C ATOM 877 CD1 ILE A 63 -0.702 -8.011 2.802 1.00 0.00 C ATOM 0 H ILE A 63 -1.573 -5.052 0.654 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.134 -5.929 1.651 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.466 -5.521 2.976 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.724 -8.113 2.058 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -1.639 -7.184 1.043 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.364 -6.972 4.745 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.268 -5.445 4.607 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.955 -6.949 3.949 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.398 -8.924 2.291 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.125 -7.301 2.800 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.977 -8.245 3.830 1.00 0.00 H new ATOM 889 N LEU A 64 -2.902 -3.059 2.683 1.00 0.00 N ATOM 890 CA LEU A 64 -3.264 -1.788 3.287 1.00 0.00 C ATOM 891 C LEU A 64 -4.478 -1.210 2.558 1.00 0.00 C ATOM 892 O LEU A 64 -5.412 -0.719 3.191 1.00 0.00 O ATOM 893 CB LEU A 64 -2.059 -0.846 3.319 1.00 0.00 C ATOM 894 CG LEU A 64 -0.974 -1.179 4.345 1.00 0.00 C ATOM 895 CD1 LEU A 64 -1.268 -0.512 5.690 1.00 0.00 C ATOM 896 CD2 LEU A 64 -0.796 -2.693 4.483 1.00 0.00 C ATOM 0 H LEU A 64 -1.920 -3.142 2.421 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.554 -1.930 4.328 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.604 -0.837 2.329 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.418 0.164 3.514 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.028 -0.775 3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.482 -0.765 6.401 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -1.305 0.570 5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.227 -0.865 6.069 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.019 -2.902 5.218 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.734 -3.141 4.809 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.508 -3.115 3.520 1.00 0.00 H new ATOM 908 N MET A 65 -4.426 -1.286 1.236 1.00 0.00 N ATOM 909 CA MET A 65 -5.510 -0.776 0.413 1.00 0.00 C ATOM 910 C MET A 65 -6.818 -1.511 0.713 1.00 0.00 C ATOM 911 O MET A 65 -7.899 -0.935 0.594 1.00 0.00 O ATOM 912 CB MET A 65 -5.154 -0.949 -1.065 1.00 0.00 C ATOM 913 CG MET A 65 -4.099 0.071 -1.497 1.00 0.00 C ATOM 914 SD MET A 65 -4.720 1.054 -2.852 1.00 0.00 S ATOM 915 CE MET A 65 -5.950 2.022 -1.994 1.00 0.00 C ATOM 0 H MET A 65 -3.650 -1.693 0.714 1.00 0.00 H new ATOM 0 HA MET A 65 -5.648 0.281 0.641 1.00 0.00 H new ATOM 0 HB2 MET A 65 -4.781 -1.959 -1.237 1.00 0.00 H new ATOM 0 HB3 MET A 65 -6.050 -0.832 -1.675 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.840 0.716 -0.658 1.00 0.00 H new ATOM 0 HG3 MET A 65 -3.186 -0.443 -1.798 1.00 0.00 H new ATOM 0 HE1 MET A 65 -6.300 2.824 -2.644 1.00 0.00 H new ATOM 0 HE2 MET A 65 -6.790 1.383 -1.721 1.00 0.00 H new ATOM 0 HE3 MET A 65 -5.512 2.450 -1.092 1.00 0.00 H new